N-[(6R,9R,12R,15R,18S,23aS)-22-hydroxy-2,3,3,5,9,11-hexamethyl-6-(3-methylbutan-2-yl)-18-(2-methylpropyl)-1,4,7,10,13,16,19-heptaoxo-12-phenyl-docosahydropyrrolo[1,2-g]1-oxa-4,7,10,13,16,19-hexaazacyclohenicosan-15-yl]-3-hydroxypyridine-2-carboxamide

• ChemBase编号: 207454
• 分子式: C44H62N8O11
• 平均质量: 879.01008
• 单一同位素质量: 878.45380484
• SMILES: N12[C@H](C(=O)N(C(C(=O)N([C@H](C(=O)N[C@@H](C(=O)N([C@@H](C(=O)O[C@@H](C(=O)N[C@H](C1=O)CC(C)C)NC(=O)c1ncccc1O)c1ccccc1)C)C)C(C(C)C)C)C)(C)C)C)CC(C2)O
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@H](OC(=O)[C@@H](c2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](N(C(=O)C(N(C(=O)[C@H]2N(C1=O)CC(C2)O)C)(C)C)C)C(C(C)C)C)NC(=O)c1ncccc1O)C
• InChI: InChI=1S/C44H62N8O11/c1-23(2)20-29-40(59)52-22-28(53)21-30(52)41(60)51(11)44(7,8)43(62)50(10)33(25(5)24(3)4)36(56)46-26(6)39(58)49(9)34(27-16-13-12-14-17-27)42(61)63-38(37(57)47-29)48-35(55)32-31(54)18-15-19-45-32/h12-19,23-26,28-30,33-34,38,53-54H,20-22H2,1-11H3,(H,46,56)(H,47,57)(H,48,55)/t25?,26-,28?,29+,30+,33-,34-,38-/m1/s1
• InChIKey: FPVGOYVYIRGMQO-HQTIITAISA-N

名称和登记号

名称

• IUPAC标准名: N-[(6R,9R,12R,15R,18S,23aS)-22-hydroxy-2,3,3,5,9,11-hexamethyl-6-(3-methylbutan-2-yl)-18-(2-methylpropyl)-1,4,7,10,13,16,19-heptaoxo-12-phenyl-docosahydropyrrolo[1,2-g]1-oxa-4,7,10,13,16,19-hexaazacyclohenicosan-15-yl]-3-hydroxypyridine-2-carboxamide
• IUPAC传统名: N-[(6R,9R,12R,15R,18S,23aS)-22-hydroxy-2,3,3,5,9,11-hexamethyl-6-(3-methylbutan-2-yl)-18-(2-methylpropyl)-1,4,7,10,13,16,19-heptaoxo-12-phenyl-decahydro-6H-pyrrolo[1,2-g]1-oxa-4,7,10,13,16,19-hexaazacyclohenicosan-15-yl]-3-hydroxypyridine-2-carboxamide

登记号

• PubChem SID: 164263364
• PubChem CID: 16401843

理论计算性质

• Acid pKa: 7.509164
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): 1.6622142
• LogD (pH = 7.4): 1.4239737
• Log P: 1.6663959
• 摩尔折射率: 227.1535 cm^3
• 极化性: 88.7666 Å^3
• 极化表面积: 248.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds